2-[5-[5-[(1E,3E)-4-[4-(diethylamino)phenyl]buta-1,3-dienyl]thiophen-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile

C27H22N4S2 — CID 101057937

IUPAC2-[5-[5-[(1E,3E)-4-[4-(diethylamino)phenyl]buta-1,3-dienyl]thiophen-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile
SMILESCCN(CC)c1ccc(/C=C/C=C/c2ccc(-c3ccc(C(C#N)=C(C#N)C#N)s3)s2)cc1
InChIInChI=1S/C27H22N4S2/c1-3-31(4-2)22-11-9-20(10-12-22)7-5-6-8-23-13-14-26(32-23)27-16-15-25(33-27)24(19-30)21(17-28)18-29/h5-16H,3-4H2,1-2H3/b7-5+,8-6+
InChIKeyLJZQITWGRXCPNQ-KQQUZDAGSA-N
MW466.64 g/mol
LogP7.37
Rot. Bonds8

About 2-[5-[5-[(1E,3E)-4-[4-(diethylamino)phenyl]buta-1,3-dienyl]thiophen-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile

2-[5-[5-[(1E,3E)-4-[4-(diethylamino)phenyl]buta-1,3-dienyl]thiophen-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile (PubChem CID 101057937) has the molecular formula C27H22N4S2 and a molecular weight of 466.64 g/mol. Its IUPAC name is 2-[5-[5-[(1E,3E)-4-[4-(diethylamino)phenyl]buta-1,3-dienyl]thiophen-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[5-[5-[(1E,3E)-4-[4-(diethylamino)phenyl]buta-1,3-dienyl]thiophen-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile
PubChem CID101057937
Molecular FormulaC27H22N4S2
Molecular Weight466.64 g/mol
Exact Mass466.13
IUPAC Name2-[5-[5-[(1E,3E)-4-[4-(diethylamino)phenyl]buta-1,3-dienyl]thiophen-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile
SMILESCCN(CC)c1ccc(/C=C/C=C/c2ccc(-c3ccc(C(C#N)=C(C#N)C#N)s3)s2)cc1
InChIInChI=1S/C27H22N4S2/c1-3-31(4-2)22-11-9-20(10-12-22)7-5-6-8-23-13-14-26(32-23)27-16-15-25(33-27)24(19-30)21(17-28)18-29/h5-16H,3-4H2,1-2H3/b7-5+,8-6+
InChIKeyLJZQITWGRXCPNQ-KQQUZDAGSA-N
XLogP7.37
TPSA74.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.64
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[3-[4-(diethylamino)phenyl]prop-2-enylidene]propanedinitrile
CID 71442310
N,N-diethyl-4-(6-phenylhexa-1,3,5-trienyl)aniline
CID 173357254
N,N-diethyl-4-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]aniline
CID 59296852
(3Z,5E)-6-[4-(diethylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]hexa-1,3,5-triene-1,1,3-tricarbonitrile
CID 89304601
2-[3-cyano-4-[(E)-2-[5-[(1E,3E)-4-[4-(dibutylamino)phenyl]buta-1,3-dienyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 101258327
(Z)-3-[2-[4-[(E)-2-[4-[4-[(E)-2-[4-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]phenyl]ethenyl]-N-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]phenyl]anilino]phenyl]ethenyl]phenyl]-2,3-dihydrothiophen-5-yl]-2-cyanoprop-2-enoic acid
CID 88864600
4-[2-[3,5-bis[2-[4-(diethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diethylaniline
CID 57028933
N,N-diethyl-4-[(1E,3E,5E)-6-(1-ethylpyridin-1-ium-4-yl)hexa-1,3,5-trienyl]aniline
CID 177390544
(E)-3-[4-(diethylamino)phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19555091
4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]benzaldehyde;4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]benzonitrile
CID 158727090
4-[(1E,3E)-4-(4-butoxyphenyl)buta-1,3-dienyl]-N,N-diethylaniline
CID 59296825
4-[2-[4-(diethylamino)phenyl]ethenyl]-N,N-dimethylaniline
CID 71427638

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-[(1E,3E)-4-[4-(diethylamino)phenyl]buta-1,3-dienyl]thiophen-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[5-[5-[(1E,3E)-4-[4-(diethylamino)phenyl]buta-1,3-dienyl]thiophen-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile (CID 101057937) is 2-[5-[5-[(1E,3E)-4-[4-(diethylamino)phenyl]buta-1,3-dienyl]thiophen-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[5-[5-[(1E,3E)-4-[4-(diethylamino)phenyl]buta-1,3-dienyl]thiophen-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[5-[5-[(1E,3E)-4-[4-(diethylamino)phenyl]buta-1,3-dienyl]thiophen-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile is CCN(CC)c1ccc(/C=C/C=C/c2ccc(-c3ccc(C(C#N)=C(C#N)C#N)s3)s2)cc1.
What is the InChIKey of 2-[5-[5-[(1E,3E)-4-[4-(diethylamino)phenyl]buta-1,3-dienyl]thiophen-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile?
The InChIKey is LJZQITWGRXCPNQ-KQQUZDAGSA-N. The full InChI is InChI=1S/C27H22N4S2/c1-3-31(4-2)22-11-9-20(10-12-22)7-5-6-8-23-13-14-26(32-23)27-16-15-25(33-27)24(19-30)21(17-28)18-29/h5-16H,3-4H2,1-2H3/b7-5+,8-6+.
What are the key properties of 2-[5-[5-[(1E,3E)-4-[4-(diethylamino)phenyl]buta-1,3-dienyl]thiophen-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile?
2-[5-[5-[(1E,3E)-4-[4-(diethylamino)phenyl]buta-1,3-dienyl]thiophen-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile has a molecular weight of 466.64 g/mol, XLogP of 7.37, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-[(1E,3E)-4-[4-(diethylamino)phenyl]buta-1,3-dienyl]thiophen-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 101057937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).